N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-N-methyl-4-morpholin-4-ylbut-2-enamide

C32H31N7O4 — CID 154061144

IUPACN-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-N-methyl-4-morpholin-4-ylbut-2-enamide
SMILESCN(C(=O)C=CCN1CCOCC1)c1cccc(-n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)c1
InChIInChI=1S/C32H31N7O4/c1-36(28(40)11-6-16-37-17-19-42-20-18-37)24-7-5-8-25(21-24)39-31-29(30(33)34-22-35-31)38(32(39)41)23-12-14-27(15-13-23)43-26-9-3-2-4-10-26/h2-15,21-22H,16-20H2,1H3,(H2,33,34,35)
InChIKeyHTPUPJRNEVSXMS-UHFFFAOYSA-N
MW577.65 g/mol
LogP3.80
Rot. Bonds8

About N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-N-methyl-4-morpholin-4-ylbut-2-enamide

N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-N-methyl-4-morpholin-4-ylbut-2-enamide (PubChem CID 154061144) has the molecular formula C32H31N7O4 and a molecular weight of 577.65 g/mol. Its IUPAC name is N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-N-methyl-4-morpholin-4-ylbut-2-enamide.

Molecular Properties

Compound NameN-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-N-methyl-4-morpholin-4-ylbut-2-enamide
PubChem CID154061144
Molecular FormulaC32H31N7O4
Molecular Weight577.65 g/mol
Exact Mass577.24
IUPAC NameN-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-N-methyl-4-morpholin-4-ylbut-2-enamide
SMILESCN(C(=O)C=CCN1CCOCC1)c1cccc(-n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)c1
InChIInChI=1S/C32H31N7O4/c1-36(28(40)11-6-16-37-17-19-42-20-18-37)24-7-5-8-25(21-24)39-31-29(30(33)34-22-35-31)38(32(39)41)23-12-14-27(15-13-23)43-26-9-3-2-4-10-26/h2-15,21-22H,16-20H2,1H3,(H2,33,34,35)
InChIKeyHTPUPJRNEVSXMS-UHFFFAOYSA-N
XLogP3.80
TPSA120.74 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.65
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-N-methyl-4-morpholin-4-ylbut-2-enamide?
The IUPAC name of N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-N-methyl-4-morpholin-4-ylbut-2-enamide (CID 154061144) is N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-N-methyl-4-morpholin-4-ylbut-2-enamide.
What is the SMILES notation for N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-N-methyl-4-morpholin-4-ylbut-2-enamide?
The canonical SMILES for N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-N-methyl-4-morpholin-4-ylbut-2-enamide is CN(C(=O)C=CCN1CCOCC1)c1cccc(-n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)c1.
What is the InChIKey of N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-N-methyl-4-morpholin-4-ylbut-2-enamide?
The InChIKey is HTPUPJRNEVSXMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31N7O4/c1-36(28(40)11-6-16-37-17-19-42-20-18-37)24-7-5-8-25(21-24)39-31-29(30(33)34-22-35-31)38(32(39)41)23-12-14-27(15-13-23)43-26-9-3-2-4-10-26/h2-15,21-22H,16-20H2,1H3,(H2,33,34,35).
What are the key properties of N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-N-methyl-4-morpholin-4-ylbut-2-enamide?
N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-N-methyl-4-morpholin-4-ylbut-2-enamide has a molecular weight of 577.65 g/mol, XLogP of 3.80, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-N-methyl-4-morpholin-4-ylbut-2-enamide is sourced from PubChem (CID 154061144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).